Hi
You can look at some papers from my group on this, but the two measures
that are useful are how different are the full Jarzinky average from the
second order cumulant expansion, and also how marge is the variance
between replicates at the end of the pull in terms of work.
Adrian
On 6/23/16 10:25 AM, Asmita Gupta wrote:
> Dear users,
>
> I have performed a series of SMD simulations to study unfolding of an RNA
> oligomer and have done PMF calculation using Hummer and Szabo's
> implementation of Jarzynski's equality.
>
> Is there any way to statistically estimate the error and data reliability
> for SMD simulations if the number of replicates are <10?
>
> Thanks,
>
> Asmita
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Jun 23 2016 - 07:30:05 PDT
